Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 21.07 74 0.0288 1.09 17 27.1 0.35 14 2.3542 18.12 2 21.18 67 0.0269 0.88 14 28.4 0.37 14 2.4555 18.08 3 21.45 96 0.0287 0.95 20 31.1 0.44 9 2.3606 18.02 4 22.18 115 0.0301 1.17 17 26.8 0.39 8 2.3058 17.99 5 22.86 85 0.0296 1.23 20 28.2 0.39 13 2.2739 17.99 6 23.06 95 0.0306 1.21 15 28.8 0.36 15 2.4758 18.01 7 23.09 87 0.0295 0.92 15 30.3 0.29 12 2.4564 18.14 8 23.31 101 0.0313 1.17 18 29.7 0.41 12 2.3021 18.06 9 24.00 98 0.0301 1.22 21 28.2 0.39 11 2.8151 25.87 10 24.31 114 0.0322 1.23 13 29.5 0.35 12 2.3233 17.88 11 24.47 97 0.0340 1.33 20 27.1 0.33 12 2.3161 18.07 12 25.27 95 0.0341 1.16 17 29.3 0.30 14 2.4975 17.99 13 25.98 107 0.0341 1.40 18 28.9 0.36 13 2.3221 18.07 14 26.38 99 0.0337 1.30 15 30.4 0.31 15 2.4235 18.03 15 27.17 103 0.0337 1.43 16 32.3 0.36 14 2.5624 18.14 16 27.51 110 0.0334 1.20 19 32.1 0.41 15 2.9604 25.73 17 27.59 137 0.0345 1.49 17 32.5 0.31 14 2.6181 18.38 18 27.66 129 0.0339 1.40 16 33.6 0.34 16 2.6001 18.52 19 27.89 105 0.0337 1.20 21 30.4 0.39 12 2.8314 25.67 20 28.02 123 0.0328 1.20 28 31.6 0.38 15 2.8741 25.68 Ave 24.72 102 0.0318 1.21 18 29.8 0.36 13 2.5064 19.62 +/- 2.35 17 0.0023 0.16 3 1.9 0.04 2 0.2078 3.06 Min 21.07 67 0.0269 0.88 13 26.8 0.29 8 2.2739 17.88 Max 28.02 137 0.0345 1.49 28 33.6 0.44 16 2.9604 25.87 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - QG1 VAL 388 4.75 9 0.26 0.74 +++ + ++* ++ peak 4111 Upper HZ PHE 47 - H CYS 69 5.50 8 0.09 0.29 ++ + +*+ ++ peak 86 Upper HZ PHE 47 - HG LEU 387 4.34 8 0.15 0.43 ++++* +++ peak 3099 Upper HZ PHE 47 - HB VAL 388 4.03 12 0.28 0.58 +++++ ++ + * +++ peak 290 Upper HZ PHE 47 - QG1 VAL 388 3.76 8 0.24 0.71 +* + +++ ++ peak 293 Upper HA PHE 50 - HB3 HIS 51 5.50 20 0.12 0.14 +++++++++++*++++++++ peak 2038 Upper HB3 HIS 51 - QB ALA 395 4.50 15 0.13 0.35 +++++ ++ ++ +*++++ peak 8174 Upper QD TYR 52 - QD1 LEU 396 4.32 20 0.47 0.50 *+++++++++++++++++++ peak 251 Upper QE TYR 52 - QB ALA 395 4.23 20 0.53 0.58 ++++++++++++++++*+++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 17 0.14 0.42 ++++++ +++++++ * +++ peak 8330 Upper H GLY 57 - HG3 GLU 60 5.50 6 0.08 0.25 + + + + + * peak 824 Upper HB2 PRO 58 - QG1 VAL 419 4.66 11 0.10 0.17 + ++ + ++ *+ +++ peak 2133 Upper H GLN 59 - HG LEU 62 4.91 11 0.45 0.87 ++++ + + * ++++ peak 839 Upper H LEU 62 - QG1 VAL 388 5.50 8 0.09 0.42 *+ + +++ ++ peak 886 Upper HG LEU 62 - HG3 PRO 412 4.14 9 0.54 1.33 + + ++ * ++ ++ peak 3779 Upper QD1 LEU 62 - H LEU 65 5.50 9 0.31 0.90 + + ++ + +* ++ peak 2306 Upper QD1 LEU 62 - HZ PHE 392 3.73 9 0.21 0.56 * + ++ + ++ ++ peak 8306 Upper QD1 LEU 62 - HG2 PRO 412 5.50 11 0.16 0.37 ++++ * + + ++++ peak 3750 Upper H GLN 64 - HG LEU 65 5.50 10 0.27 0.57 *+++ +++ +++ peak 2392 Upper QD1 LEU 65 - H GLU 67 5.50 6 0.07 0.36 + ++++ * peak 957 Upper QD1 LEU 65 - H PHE 392 4.66 8 0.07 0.17 *+++ ++ ++ peak 2401 Upper QB ARG 66 - H VAL 388 5.50 7 0.08 0.20 + ++ + ++* peak 2448 Upper H GLU 67 - HG LEU 68 5.50 8 0.25 0.68 +*+ ++ + ++ peak 2527 Upper HA CYS 69 - HZ3 TRP 72 4.26 6 0.09 0.44 *+ +++ + peak 213 Upper HA ARG 70 - QD1 LEU 384 3.85 6 0.05 0.16 +++* + + peak 2996 Upper H TRP 72 - HA ARG 74 5.50 6 0.08 0.17 ++ + + *+ peak 2671 Upper HB3 LEU 73 - QB LEU 384 4.98 9 0.09 0.23 +* +++ + + + + peak 8247 Upper HG LEU 73 - QD2 LEU 387 3.33 7 0.26 0.87 *++++ ++ peak 8229 Upper QD1 LEU 73 - HB2 MET 383 5.07 8 0.11 0.52 ++ + * + ++ + peak 2969 Upper QD1 LEU 73 - HG LEU 384 3.89 6 0.08 0.54 + +* ++ + peak 2993 Upper QD1 LEU 73 - HG LEU 387 3.42 13 0.20 0.37 ++ ++ ++++++*++ peak 8278 Upper QD2 LEU 73 - QB LEU 384 5.11 6 0.09 0.45 + + +*+ + peak 2938 Upper QD2 LEU 73 - HG LEU 387 4.12 8 0.09 0.25 + +* + ++ ++ peak 8184 Upper HD2 PRO 75 - HG LEU 384 4.31 14 0.14 0.33 ++ +*+++++++ + ++ peak 2684 Upper HG3 LYS 80 - H GLU 81 4.38 6 0.09 0.33 + + * + ++ peak 1047 Upper HA MET 83 - QD2 LEU 86 4.33 10 0.11 0.36 +++++ +*+++ peak 2975 Upper HB2 MET 83 - QD1 LEU 373 5.07 6 0.08 0.49 + ++ *+ + peak 2969 Upper H LEU 84 - QD1 LEU 87 5.50 6 0.08 0.39 + ++ ++ * peak 3097 Upper HA LEU 84 - QD2 LEU 87 4.07 8 0.21 0.66 ++ * ++ ++ + peak 3124 Upper QB LEU 84 - HB3 LEU 373 4.98 10 0.11 0.25 +++ *+++ + ++ peak 8247 Upper QB LEU 84 - QD2 LEU 373 5.11 6 0.06 0.37 + + + + * + peak 2938 Upper HG LEU 84 - HD2 PRO 375 4.31 17 0.17 0.44 ++++ ++ ++++++*+++ + peak 2684 Upper HG LEU 87 - H VAL 88 4.25 9 0.13 0.43 +* + ++ ++++ peak 1118 Upper HG LEU 87 - HZ PHE 347 4.34 8 0.16 0.43 ++ + +* ++ + peak 3099 Upper HG LEU 87 - QD1 LEU 373 3.42 12 0.17 0.47 + ++++ ++ +* + ++ peak 8278 Upper HG LEU 87 - QD2 LEU 373 4.12 9 0.10 0.25 + + ++ ++ * ++ peak 8184 Upper QD2 LEU 87 - HG LEU 373 3.33 8 0.31 0.95 +* + ++ ++ + peak 8229 Upper HA VAL 88 - HB3 PRO 112 5.50 11 0.12 0.25 ++ + + +++ +* + + peak 3139 Upper HB VAL 88 - H LEU 89 3.24 11 0.47 0.93 ++ + + +++ ++ + * peak 1130 Upper HB VAL 88 - HZ PHE 347 4.03 9 0.19 0.57 ++ + ++ +* + + peak 290 Upper QG1 VAL 88 - H GLU 90 4.68 6 0.05 0.22 + * + ++ + peak 8205 Upper QG1 VAL 88 - QD PHE 347 4.75 17 0.39 0.70 ++ ++ +++++++ +++*++ peak 4111 Upper QG1 VAL 88 - HZ PHE 347 3.76 11 0.35 0.77 ++ + + +++ ++ * + peak 293 Upper QG1 VAL 88 - H LEU 362 5.50 11 0.15 0.47 ++ + + +*+ ++ + + peak 886 Upper QG2 VAL 88 - HG2 PRO 112 4.43 7 0.07 0.22 +++ + * ++ peak 3149 Upper HB2 LEU 89 - H LEU 93 5.50 11 0.14 0.40 * ++ + +++ ++ + + peak 1175 Upper HG LEU 89 - H GLU 90 3.93 10 0.25 0.64 + +++ +++ + +* peak 1145 Upper QD1 LEU 89 - HD2 PRO 112 5.50 10 0.11 0.27 + +*+ +++ + ++ peak 3775 Upper H PHE 92 - QD1 LEU 365 4.66 12 0.09 0.17 ++ ++*+ + ++ +++ peak 2401 Upper HA PHE 92 - QD1 LEU 365 3.44 9 0.09 0.23 + ++ ++ ++ * + peak 3230 Upper QB ALA 95 - HB3 HIS 351 4.50 13 0.15 0.38 +++ ++++ ++ +++* peak 8174 Upper QB ALA 95 - QE TYR 352 4.23 20 0.52 0.61 ++++++++++++++*+++++ peak 234 Upper HB3 LEU 96 - QE TYR 352 3.47 14 0.15 0.46 + +++++++ ++++ *+ peak 8330 Upper QD1 LEU 96 - H ILE 100 5.50 20 0.19 0.41 ++++++++*+++++++++++ peak 234 Upper QD1 LEU 96 - H ALA 102 5.50 9 0.14 0.34 + + + ++ +++* peak 1212 Upper QD1 LEU 96 - QD TYR 352 4.32 20 0.46 0.52 ++++++++++++++++*+++ peak 251 Upper QD2 LEU 96 - H ILE 100 5.50 20 0.22 0.56 +++++++++++++++++++* peak 284 Upper QD2 LEU 96 - H VAL 119 5.05 6 0.10 0.53 + + + + *+ peak 1315 Upper QB GLN 107 - H LEU 118 5.50 7 0.10 0.23 * + + ++ + + peak 3622 Upper H GLY 110 - HG2 GLU 114 5.50 8 0.09 0.15 +++ + ++ + * peak 1252 Upper HG2 PRO 112 - QD1 LEU 362 5.50 15 0.21 0.36 +++ ++ +++* +++++ + peak 3750 Upper H ALA 115 - QD1 LEU 362 5.50 7 0.07 0.19 + *++ + + + peak 1288 Upper QG1 VAL 119 - HB2 PRO 358 4.66 10 0.09 0.16 ++* + +++++ + peak 2133 Upper HZ PHE 347 - H CYS 369 5.50 10 0.10 0.28 ++ * + +++ + + + peak 86 Upper HA PHE 350 - HB3 HIS 351 5.50 18 0.11 0.13 ++++++ *+++ ++++++++ peak 2038 Upper H GLN 359 - HG LEU 362 4.91 15 0.63 0.90 +++ ++ ++*+ +++++ + peak 839 Upper HB3 GLU 360 - HE22 GLN 364 5.50 7 0.07 0.21 + + ++ +* + peak 925 Upper HG3 GLU 360 - QB ALA 361 4.86 6 0.09 0.47 * + + + + + peak 1606 Upper H GLN 364 - HG LEU 365 5.50 13 0.36 0.62 *+ ++++ ++ ++ +++ peak 2392 Upper H LEU 365 - HG2 GLU 367 5.50 6 0.06 0.22 ++ *+ + + peak 2478 Upper H GLU 367 - HG LEU 368 5.50 13 0.41 0.76 +++ ++++ + ++ ++* peak 2527 Upper H TRP 372 - HA ARG 374 5.50 11 0.10 0.20 +*+ +++ + ++ ++ peak 2671 Upper H GLU 376 - QG1 VAL 377 5.50 6 0.08 0.30 ++++ + * peak 2770 Upper HG3 LYS 380 - H GLU 381 4.38 7 0.11 0.36 ++ + + + +* peak 1047 Upper QD LYS 380 - QD1 LEU 384 5.50 7 0.11 0.50 ++ + * + ++ peak 2853 Upper HE2 LYS 380 - H GLN 382 5.50 6 0.08 0.13 * + + +++ peak 1054 Upper HA MET 383 - QD2 LEU 386 4.33 6 0.07 0.40 + * + + ++ peak 2975 Upper HA LEU 384 - QD2 LEU 387 4.07 7 0.21 0.78 +++++ +* peak 3124 Upper HG LEU 387 - H VAL 388 4.25 7 0.14 0.47 +++++ *+ peak 1118 Upper HA VAL 388 - HB3 PRO 412 5.50 8 0.09 0.30 +* + +++ ++ peak 3139 Upper HB VAL 388 - H LEU 389 3.24 8 0.36 0.98 ++ + +*+ ++ peak 1130 Upper QG1 VAL 388 - H GLU 390 4.68 8 0.07 0.20 +*+++ + ++ peak 8205 Upper HB2 LEU 389 - H LEU 393 5.50 10 0.10 0.23 +++ ++ + + *++ peak 1175 Upper HG LEU 389 - H GLU 390 3.93 13 0.33 0.67 *+++++++ ++ + ++ peak 1145 Upper QD1 LEU 389 - HD2 PRO 412 5.50 13 0.15 0.29 ++*+++++ ++ + ++ peak 3775 Upper QD1 LEU 396 - H ILE 400 5.50 19 0.17 0.43 ++++++++ ++++++*++++ peak 234 Upper QD1 LEU 396 - H ALA 402 5.50 9 0.11 0.32 ++ + + *++++ peak 1212 Upper QD2 LEU 396 - H ILE 400 5.50 18 0.16 0.55 +++++++++++++++*++ peak 284 Upper QB GLN 407 - H LEU 418 5.50 10 0.12 0.23 * ++ ++ + ++ ++ peak 3622 Upper H GLY 410 - HG2 GLU 414 5.50 9 0.09 0.17 +*+ + ++ + + + peak 1252 VdW HZ PHE 47 - HA VAL 388 2.00 20 0.28 0.32 +++++*++++++++++++++ VdW O PRO 58 - CD2 LEU 62 2.90 8 0.12 0.26 ++ + + *+++ VdW CD2 LEU 62 - HB2 PRO 412 2.60 9 0.15 0.36 + * ++ + ++ ++ VdW CG GLU 67 - C GLU 67 2.90 20 0.23 0.24 +++++++*++++++++++++ VdW CD1 LEU 87 - C LEU 87 3.10 8 0.12 0.44 +* + ++ ++ + VdW HA VAL 88 - HZ PHE 347 2.00 20 0.30 0.41 +++++++++++++++*++++ VdW CG1 VAL 88 - C VAL 88 2.90 8 0.10 0.25 +* + + ++ + + VdW CG2 VAL 88 - C VAL 88 2.90 6 0.09 0.26 + + + * + + VdW HB3 LEU 96 - HD2 PRO 97 2.00 20 0.26 0.28 ++++*+++++++++++++++ VdW HB2 PRO 112 - CD1 LEU 362 2.60 6 0.17 0.27 + +++ + * VdW H LEU 118 - CG LEU 118 2.55 12 0.17 0.22 +++ + *+++ + + ++ VdW O PRO 358 - CD2 LEU 362 2.90 10 0.16 0.26 ++ + + ++ +++* VdW CG GLU 367 - C GLU 367 2.90 20 0.23 0.24 ++++++++++++*+++++++ VdW CD1 LEU 387 - C LEU 387 3.10 7 0.12 0.43 *++++ ++ VdW CG1 VAL 388 - C VAL 388 2.90 10 0.13 0.24 +++++ + + ++* VdW CG2 VAL 388 - C VAL 388 2.90 6 0.08 0.27 + +*+ ++ VdW HB3 LEU 396 - HD2 PRO 397 2.00 20 0.27 0.31 ++++++++++++++++++*+ VdW H LEU 418 - CG LEU 418 2.55 12 0.19 0.22 +++ ++++ +*++ + Angle PSI PRO 58 -41.00 -31.00 11 5.06 13.44 ++++ + + + ++*+ Angle PHI GLN 59 -77.00 -57.00 11 5.87 10.75 ++*+ + + + ++++ Angle PHI GLN 64 -78.00 -58.00 11 5.30 9.78 + ++ ++ + *++ ++ Angle PSI LEU 86 -51.00 -31.00 7 2.90 8.37 ++ ++ ++ * Angle PHI LEU 89 -70.00 -50.00 8 4.56 8.25 ++ + + ++ + * Angle PSI PRO 97 132.20 154.90 20 19.20 25.87 ++++++++*+++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 8.12 13.75 ++++++++++++++++++*+ Angle PHI ILE 100 -73.00 -53.00 16 5.78 7.12 ++ +++ ++++++ *++++ Angle PSI PRO 358 -41.00 -31.00 15 6.49 12.97 +++ ++ ++++ +++*+ + Angle PHI GLN 359 -77.00 -57.00 15 7.81 12.19 +++ ++ *+++ +++++ + Angle PHI GLN 364 -78.00 -58.00 13 5.31 9.95 * ++ + +++++ ++++ Angle PHI LEU 389 -70.00 -50.00 8 4.63 10.78 + *++ + ++ + Angle PSI PRO 397 132.20 154.90 20 18.56 25.73 +++++++++++++++*++++ Angle PSI PRO 398 -46.00 -28.00 20 7.46 13.43 +++++++++++++++*++++ Angle PHI ILE 400 -73.00 -53.00 17 5.94 7.84 +++ +++ ++++++++ +*+ 100 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.40 +/- 0.10 A (0.23..0.59 A; 20 structures) Average heavy atom RMSD to mean : 0.77 +/- 0.08 A (0.65..0.95 A; 20 structures)